MMsINC Database Search


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MMsINC code: MMs00715547

Type: Neutral
Formula: C₂₃H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=C\C=N\c1cc(ccc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C23H16Cl2N2O/c1-15-7-10-22-21(12-15)27-23(28-22)17-4-2-6-19(13-17)26-11-3-5-16-8-9-18(24)14-20(16)25/h2-14H,1H3/b5-3+,26-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3135 kcal/mol

Physical Properties
Molecular Weight: 407.3 g/mol	logS: -9.07361	SlogP: 7.52572	Reactive groups: 0

Topological Properties
Globularity: 0.014243	Sterimol/B1: 3.32241	Sterimol/B2: 3.72935	Sterimol/B3: 3.75353
Sterimol/B4: 6.80387	Sterimol/L: 23.0222

Surface and Volume Properties
Accessible surface: 705.827	Positive charged surface: 319.973	Negative charged surface: 385.854	Volume: 374.125
Hydrophobic surface: 642.497	Hydrophilic surface: 63.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.